Structure Database (LMSD)

Common Name
Spinochalcone A
Systematic Name
Synonyms
LM ID
LMPK12120010
Status
Active
Exact Mass
Calculate m/z
376.203845
Formula
C25H28O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
ITNWMWFHXYZVLD-NTCAYCPXSA-N
InChi (Click to copy)
InChI=1S/C25H28O3/c1-17(2)10-13-20-16-22(23(26)15-12-19-8-6-5-7-9-19)25(28)21(24(20)27)14-11-18(3)4/h5-12,15-16,27-28H,13-14H2,1-4H3/b15-12+
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C=C(C(=O)/C=C/C2C=CC=CC=2)C(O)=C1C/C=C(\C)/C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
186453
METABOLOMICS ID
FL1C19NI0004
PubChem CID
11036190

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 394.51
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.01
Molar Refractivity 115.85

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Updated at
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